Atomistic Insights into the melting behavior of silicon germanium nanoribbons with varying edge ratios and system sizes

The melting behavior of Zigzag Silicon Germanium Nanoribbons is investigated through molecular dynamics simulations using the Tersoff potential for Si–Ge interactions. Six configurations, each containing 10,000 atoms but with varying armchair-to-zigzag edge ratios, are analyzed to examine the effect of edge geometry. Additionally, the system sizes are varied from 10,000 to 19,600 atoms to assess the influence of system size on the melting behavior. The results show that the melting point remains stable at approximately 2,440 K across all configurations, indicating that it is largely independent of edge geometry and moderate changes in system size. A representative configuration from six configurations containing 10,000 atoms, with a zigzag edge length of 493.75 Å and an armchair edge length of 133 Å, is selected for in-depth analysis of the structural evolution during heating. The findings confirm a first-order phase transition and provide insights into the atomic-level melting mechanism through evaluations of the radial distribution function, angular distribution function, and coordination number. These results highlight the thermal robustness of ZSiGeNRs and support their potential for high-temperature nanoscale applications.